Prediction of the datasets modelability for the building of QSAR classification models by means of the centroid based rivality index

DOI10.1007/S10910-018-0972-8MaRDI QIDQ2000910zbMATH OpenOpenAlexWikidataFDO

Authors Irene Luque Ruiz, Miguel Ángel Gómez-Nieto

Publication date 1 July 2019

Published in Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1007/s10910-018-0972-8

zbMATH Keywords

centroid based rivality indexmodelability indexQSAR classificationrivality index

Mathematics Subject Classification ID

Biochemistry, molecular biology (92C40) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

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Cites work

• An ensemble approach for in silico prediction of Ames mutagenicity

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• The effect of the diversity of molecules in sets and similarity of sets on the quality of prediction in QSAR studies

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Uses Software

• PaDEL-Descriptor

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